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Results: 1477

Marco Bortoli, Matteo Bruschi, Marcel Swart, Laura Orian
Sequential oxidations of phenylchalcogenides by H2O2: insights in the redox behavior of selenium from a DFT analysis
New J. Chem., 2020, 44, 6724-6731
DOI: 10.1039/C9NJ06449D
Keywords: Catalysis, Computational chemistry, Oxidation

Pau Besalú-Sala, Sebastian P. Sitkiewicz, Pedro Salvador, Eduard Matito, Josep M. Luis
A new tuned range-separated density functional for the accurate calculation of second hyperpolarizabilities
Phys. Chem. Chem. Phys., 2020, 22, 11871-11880
DOI: 10.1039/D0CP01291B
Keywords: Computational chemistry, Density Functional Theory, Method development, Nonlinear optical properties, Spectroscopy

Rafael Islas, Diego Inostroza, David Arias-Olivares, Bernardo Zúñiga-Gutiérrez, Jordi Poater, Miquel Solà
Analysis of the electronic delocalization in some isoelectronic analogues of B12 doped with beryllium and/or carbon
Phys. Chem. Chem. Phys., 2020, 22, 12245-12259
DOI: 10.1039/D0CP01844A
Keywords: Aromaticity, Chemical bonding, Electron delocalization

Miroslav Medved’, Alex Iglesias-Reguant, Heribert Reis, Robert W. Góra, Josep M. Luis, Robert Zaleśny
Partitioning of interaction-induced nonlinear optical properties of molecular complexes. II. Halogen-bonded systems
Phys. Chem. Chem. Phys. , 2020, 22, 4225-4234
DOI: 10.1039/c9cp06620a
Keywords: Ab initio theory, Computational chemistry, Method development, Nonlinear optical properties, Spectroscopy

Halina Szatylowicz, Paulina H. Marek, Olga A. Stasyuk, Tadeusz M. Krygowski, Miquel Solà
Substituted adenine quartets: interplay between substituent effect, hydrogen bonding, and aromaticity
RSC Adv., 2020, 10, 23350-23358
DOI: 10.1039/d0ra04585c
Keywords: Aromaticity, Chemical bonding, Supramolecular chemistry

J. Chang, T. Chakraborty, and R. Carbó-Dorca
Theoretical discussion on the double slit experiment and beyond: The Hückel (HMO) connection
Trends in Physical Chemistry, 2020, 19, 75-80
NO DOI AVAILABLE

Lorena Capdevila, Tjark H. Meyer, Steven Roldán-Gómez, Josep M. Luis, Lutz Ackermann, Xavi Ribas
Chemo-Divergent Nickel(0)-Catalyzed Arene C–F Activation with Alkynes: Unprecedented C-F/C-H Double-Insertion
ACS Catal., 2019, 9, 11074−11081
DOI: 10.1021/acscatal.9b03620
Keywords: Catalysis, Cross-coupling reactions, Density Functional Theory, Organometallics, Reaction mechanisms

Judit Masdemont, Jesús A. Luque-Urrutia, Martí Gimferrer, David Milstein, Albert Poater
Mechanism of Coupling of Alcohols and Amines To Generate Aldimines and H2 by a Pincer Manganese Catalyst
ACS Catal., 2019, 9, 1662-1669
DOI: 10.1021/acscatal.8b04175
Keywords: Catalysis, Computational chemistry, Organometallics, Reaction mechanisms, Sustainable Catalysis

Arnau Call, Carla Casadevall, Adrian Romero-Rivera, Vlad Martin-Diaconescu, Dayn J. Sommer, Sílvia Osuna, Giovanna Ghirlanda, Julio Lloret-Fillol
Improved Electro- and Photocatalytic Water Reduction by Confined Cobalt Catalysts in Streptavidin
ACS Catal., 2019, [], 5837-5846
DOI: 10.1021/acscatal.8b04981
Keywords: Catalysis, Computational chemistry, Enzyme design, Photocatalysis, Sustainable Catalysis

Andrea. C. Neira, Paulina R. Martínez-Alanis, Gabriel Aullón, Marcos Flores-Alamo, Paulino Zerón, Anna Company, Juan Chen, Johann B. Kasper, Wesley R. Browne, Ebbe Nordlander, Ivan Castillo
Oxidative Cleavage of Cellobiose by Lytic Polysaccharide Monooxygenase (LPMO)-Inspired Copper Complexes
ACS Omega, 2019, 4, 10729-10740
DOI: 10.1021/acsomega.9b00785
Keywords: Catalysis, Oxidation, Sustainable Catalysis

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